The calculus/simulation activity has been growing for the last years. The regional cluster ARTEMIS hosted in ISTO lab is very helpfull aswell as the CEMHTI own mini-cluster and the virualization solutions (VSphere) that CEMHTI bought.

We are able to provide virtual machines emulated under VSphere to optimize the entry files necessary for the different codes used (PIM, VASp, CASTEP, ...) in order to perform molecular dynamic calculus for instance.

The transverse axe in-situ in-silico was created to centralize the tools and knowledge around these activities.

Publications des membres | member's publications

Aydar Rakhmatullin, Kelly Machado, Didier Zanghi, Ilya B.Polovov, Rinat Bakirov, Konstantin V.Maksimtsev, Catherine Bessada
"Study of the NaF-ScF3 system as a molten bath for production of Sc alloys: a combination of NMR and Molecular Dynamics simulations"Journal of Alloys and Compounds786953-9592019